Theory and modeling of emerging electronic systems

此DG用于支持我在量子输运理论，纳米电子器件物理，材料物理以及相关强大建模工具开发方面的研究项目。长期目标是实现一个全面的，通用的，多物理场和多尺度的框架，我称之为原子-TCAD：原子第一原理为基础的技术计算机辅助设计（TCAD）。原子- tcad的目的是从第一性原理定量分析和预测实际纳米结构的非线性和非平衡量子输运性质，而不需要现象学和不受控制的参数。为了实现长期目标，在即将到来的NSERC DG周期的短期内，我提出的理论和方法发展有四个方面。(1)在材料物理学中，Kohn-Sham （KS）密度泛函理论（DFT）被广泛应用。我们在解决KS-DFT的尺寸问题上取得了重大突破，通过创新一种名为RESCU的新的KS-DFT方法，可以在适度的计算机资源上常规地解决涉及数千个原子的系统。一个非常重要的下一步是实现基于RESCU的从头算分子动力学（AIMD）的长时间尺度。(2)在材料信息学（MI）中，我们将解决材料描述符的自动选择这一具有挑战性的问题，使我们的机器学习（ML）辅助的MI可以更广泛地应用于电子材料。(3)为了研究量子输运，最先进的形式是在我们之前发明的非平衡格林函数（NEGF）内进行DFT。在这里，我们将开发研究非平衡条件下原子无序材料中强电子-电子相关的方法。(4)在此基础上，将研究一系列有趣且具有重要实际意义的问题：低功率开关器件的量子输运特性、新型二维材料、薄膜超晶格的拓扑状态、表面科学等。我们的研究项目继续推动新兴电子材料和器件的前沿。这个DG是纳米电子器件物理学和材料物理学的核心，它使我们能够走向量子输运理论和建模的通用原子- tcad框架的激动人心的场景。我们将研究和解决新兴电子材料和新型纳米电子器件的许多重要问题，我们将开发新的配方和新的软件，我们将产生新的知识产权。在NSERC的大力支持下，我相信我们将继续在纳米电子学和纳米技术方面取得突破性的发现和广泛的影响，培养HQP在自然科学和工程方面的能力，并为加拿大经济做出重大而具体的贡献。

This DG is for supporting my research program of quantum transport theory, nanoelectronic device physics, materials physics, and the associated developments of powerful modeling tools. The long-term goal is to achieve a comprehensive, universal, multi-physics and multi-scale framework which I call atomistic-TCAD: for atomic first principles-based technology computer aided design (TCAD). The purpose of the atomistic-TCAD is to quantitatively analyze and predict nonlinear and non-equilibrium quantum transport properties of realistic nanostructures from first principles without phenomenological and uncontrolled parameters.  Toward the long term goal, in the shorter term of the coming NSERC DG cycle, my proposed theoretical and methodological developments have four areas. (1) For materials physics, Kohn-Sham (KS) density functional theory (DFT) is widely used. We have achieved a significant breakthrough for solving the size problem of KS-DFT in the last DG, by innovating a new KS-DFT methodology named RESCU which can routinely solve systems involving many thousands of atoms, on modest computer resources. An extremely important next step is to achieve long time scales for RESCU based ab initio molecular dynamics (AIMD). (2) In materials informatics (MI), we shall solve the challenging problem of automatic selection of material descriptors such that our machine learning (ML) assisted MI can be much widely applied to electronic materials. (3) For investigating quantum transport, the state-of-art formalism is by carrying out DFT within the nonequilibrium Green's function (NEGF) - invented by us before. Here, we will develop methods for investigating strong electron-electron correlation in materials with atomic disorder under nonequilibrium conditions. (4) Based on these, a wide range of fundamentally interesting and practically important issues will be investigated: quantum transport properties of low-power switching devices, novel 2D materials, topological states in morie superlattices, surface sciences, etc. Our research program continues to push the frontier of emerging electronic materials and devices. This DG is at the heart of nanoelectronic device physics and materials physics which allows us to move toward the exciting scenario of the universal atomistic-TCAD framework of quantum transport theory and modeling. We shall investigate and solve many important issues of emerging electronic materials and novel nanoelectronics devices, we will develop new formulations and new software, and we will generate new IPs. With a strong support from NSERC, I am confident that we will continue to achieve groundbreaking discovery and broad impact to nanoelectronics and nanotechnology, to train HQP in natural science and engineering, and to make significant and concrete contributions to Canadian economy.